<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268751</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.06426"
                        y3="-0.1293"
                        z3="1.90138"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.07967"
                        y3="0.14092"
                        z3="1.89034"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.85294"
                        y3="0.16782"
                        z3="-1.75905"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.83371"
                        y3="-0.17984"
                        z3="-1.81311"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.00205"
                        y3="-0.00079"
                        z3="-0.16164"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.12836"
                        y3="-0.32704"
                        z3="-0.21759"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.12354"
                        y3="0.3247"
                        z3="-0.2588"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.36361"
                        y3="-0.36219"
                        z3="1.39302"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.37409"
                        y3="0.37061"
                        z3="1.36815"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.78107"
                        y3="-0.09156"
                        z3="0.09243"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.77929"
                        y3="0.09116"
                        z3="0.06555"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.00883"
                        y3="-0.80639"
                        z3="0.76038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.01311"
                        y3="0.81086"
                        z3="0.7075"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.21668"
                        y3="-0.85659"
                        z3="2.39312"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.23647"
                        y3="0.87197"
                        z3="2.35674"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.55208"
                        y3="-1.07228"
                        z3="2.05877"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.56861"
                        y3="1.08557"
                        z3="2.0083"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.67471"
                        y3="-0.06177"
                        z3="-1.59576"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.65692"
                        y3="0.05012"
                        z3="-1.64023"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.70766"
                        y3="-0.11627"
                        z3="-2.73894"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.67901"
                        y3="0.09594"
                        z3="-2.77451"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.00364"
                        y3="0.00308"
                        z3="1.04147"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.08302"
                        y3="0.28779"
                        z3="-0.65859"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.07423"
                        y3="-0.2934"
                        z3="-0.67621"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.06097"
                        y3="-0.96359"
                        z3="0.50346"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.06275"
                        y3="0.96645"
                        z3="0.43957"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.83132"
                        y3="-1.05235"
                        z3="3.3938"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.86054"
                        y3="1.07452"
                        z3="3.35965"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.24585"
                        y3="-1.44863"
                        z3="2.81212"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.26938"
                        y3="1.46717"
                        z3="2.75246"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.05704"
                        y3="-1.00018"
                        z3="-2.69806"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.0562"
                        y3="0.76932"
                        z3="-2.75934"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.23984"
                        y3="-0.13934"
                        z3="-3.70317"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.0284"
                        y3="0.97987"
                        z3="-2.73383"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.02779"
                        y3="-0.79003"
                        z3="-2.78231"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.20198"
                        y3="0.11226"
                        z3="-3.7439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C17H14O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.1788999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14O5/c1-11(18)13-5-3-7-15(9-13)21-17(20)22-16-8-4-6-14(10-16)12(2)19/h3-10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,12,13,14,15,10,11,18,19,6,7,8,9,22,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6s8;s7s9;s6;s7;s8;s9;s12s14;s13s15;s3s6;s4s7;s18;s19;s1s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3578.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000268751.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268751</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">8 22 9 22 18 19 22 10 12 18 11 13 19 10 14 11 15 23 24 16 25 17 26 16 27 17 28 29 30 20 21 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4146 1.3775 1.4146 1.3775 1.2114 1.2114 1.2031 1.4024 1.4005 1.5061 1.4024 1.4005 1.5061 1.3925 1.4044 1.3925 1.4044 1.0933 1.0933 1.4018 1.0944 1.4018 1.0944 1.3934 1.09 1.3934 1.09 1.0911 1.0911 1.4983 1.4983 1.0983 1.0996 1.1016 1.0983 1.0996 1.1016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">8 9 10 10 12 11 11 13 1 1 10 2 2 11 6 6 8 7 7 9 6 6 16 7 7 17 8 8 16 9 9 17 12 12 14 13 13 15 3 3 6 4 4 7 18 18 18 31 31 32 19 19 19 34 34 35 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">22 22 12 18 18 13 19 19 10 14 14 11 15 15 8 23 23 9 24 24 16 25 25 17 26 26 16 27 27 17 28 28 14 29 29 15 30 30 6 20 20 7 21 21 31 32 33 32 33 33 34 35 36 35 36 36 2 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">120.2391 120.2368 120.4695 121.414 118.1134 120.4689 121.4155 118.1125 125.3825 111.1 123.4652 125.381 111.1014 123.4651 117.506 121.3204 121.1734 117.5064 121.321 121.1724 120.4541 119.3164 120.2274 120.4545 119.3158 120.2276 117.7591 120.1466 122.0928 117.759 120.1463 122.0931 120.3407 119.8517 119.8076 120.3406 119.8517 119.8076 120.6331 122.1258 117.2344 120.6325 122.1247 117.2362 112.533 111.5456 110.9032 107.331 107.5722 106.6694 112.5321 111.5467 110.9031 107.3313 107.5715 106.6699 103.3278 128.337 128.3352</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">22 22 8 8 22 22 9 9 12 12 18 18 10 10 18 18 10 10 12 12 13 13 19 19 11 11 19 19 11 11 13 13 1 1 14 14 1 1 10 10 2 2 15 15 2 2 11 11 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 3 3 3 6 6 6 4 4 4 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">8 8 22 22 9 9 22 22 10 10 10 10 12 12 12 12 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">10 14 2 5 11 15 1 5 8 23 8 23 16 25 16 25 3 20 3 20 9 24 9 24 17 26 17 26 4 21 4 21 6 23 6 23 16 27 16 27 7 24 7 24 17 28 17 28 14 29 14 29 15 30 15 30 12 29 12 29 13 30 13 30 31 32 33 31 32 33 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-20.2264 162.3359 -176.8458 3.1531 -20.259 162.3074 -176.8407 3.1603 0.5023 -179.6533 179.8538 -0.3017 -0.7462 178.724 179.8812 -0.6486 -155.2272 25.6897 24.1392 -154.9439 0.5021 -179.6549 179.8545 -0.3025 -0.7464 178.7243 179.8802 -0.6491 -155.259 25.6575 24.1082 -154.9753 -176.9496 3.2057 0.1845 -179.6602 176.8782 -2.6858 -0.6176 179.8184 -176.9447 3.2121 0.185 -179.6582 176.8737 -2.6897 -0.6181 179.8185 0.2961 -179.7982 -179.1693 0.7365 0.2962 -179.7972 -179.1696 0.7369 0.365 -179.5408 179.92 0.0142 0.3651 -179.5415 179.9196 0.013 -132.6416 106.6578 -12.0879 46.4268 -74.2738 166.9806 -132.6224 106.6765 -12.0704 46.4465 -74.2547 166.9985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">182</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10493 LenP2D= 33048.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 6.96D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 20 out of a maximum of 182</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00090 0.00231 0.00660 0.00682 0.00788 0.01451 0.01582 0.01647 0.01782 0.01956 0.01996 0.02004 0.02025 0.02039 0.02072 0.02074 0.02081 0.02086 0.02100 0.02104 0.02120 0.02129 0.02133 0.02140 0.02153 0.02322 0.02524 0.03697 0.06726 0.07195 0.07289 0.07457 0.10327 0.12701 0.15225 0.15910 0.15986 0.16000 0.16000 0.16000 0.16000 0.16001 0.16015 0.16025 0.16041 0.16168 0.16310 0.21620 0.22002 0.22078 0.23491 0.23536 0.23753 0.23859 0.24611 0.24999 0.25000 0.25000 0.25004 0.25010 0.25123 0.25737 0.27218 0.31671 0.31749 0.32552 0.32959 0.33507 0.33515 0.33563 0.33732 0.33872 0.33957 0.34298 0.34308 0.34339 0.34471 0.34687 0.34709 0.34808 0.34820 0.39313 0.40257 0.41197 0.41682 0.42199 0.42230 0.43830 0.45093 0.45383 0.45495 0.46056 0.46154 0.46406 0.48196 0.48453 0.49047 0.62254 0.70585 0.79860 0.99280 1.01877</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.85619449D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00565195 0.00001173 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000413 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">2.71093 2.61616 2.71093 2.61623 2.39089 2.39090 2.35903 2.68507 2.68188 2.85222 2.68506 2.68189 2.85222 2.66382 2.66694 2.66379 2.66696 2.05983 2.05980 2.66362 2.06825 2.66358 2.06825 2.66679 2.06687 2.66681 2.06687 2.06846 2.06846 2.87951 2.87948 2.09000 2.09003 2.07903 2.08999 2.09003 2.07903 2.16194 2.16183 2.09887 2.11797 2.06634 2.09887 2.11808 2.06624 2.19311 1.96298 2.12710 2.19298 1.96310 2.12710 2.06707 2.11693 2.09919 2.06707 2.11695 2.09916 2.09628 2.06228 2.12462 2.09630 2.06231 2.12457 2.07871 2.07729 2.12719 2.07870 2.07729 2.12719 2.09834 2.09979 2.08505 2.09833 2.09982 2.08504 2.09816 2.10874 2.07628 2.09811 2.10866 2.07641 1.93847 1.93974 1.90339 1.87165 1.90498 1.90499 1.93869 1.93964 1.90334 1.87167 1.90497 1.90491 1.82053 2.23133 2.23132 0.00323 -3.13800 3.13697 -0.00458 0.00443 -3.13690 3.13659 -0.00505 -0.00004 -3.14118 -3.14125 0.00079 -0.00042 3.14148 3.14081 -0.00048 -3.13863 0.00394 0.00333 -3.13728 0.00004 -3.14095 -3.14101 0.00118 -0.00047 3.14154 3.14060 -0.00058 -3.13914 0.00335 0.00298 -3.13772 -3.14064 0.00051 0.00055 -3.14148 3.14064 -0.00068 -0.00060 3.14126 -3.14076 0.00024 0.00054 3.14155 3.14066 -0.00062 -0.00069 3.14123 0.00037 -3.14121 -3.14154 0.00007 0.00033 -3.14121 3.14149 -0.00005 0.00013 -3.14148 3.14145 -0.00016 0.00024 -3.14140 3.14150 -0.00014 -2.09830 2.10268 0.00179 1.04230 -1.03990 -3.14080 -2.09940 2.10149 0.00079 1.04129 -1.04100 3.14148</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00005 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00008 -0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00333 -0.00287 0.00030 0.00030 -0.00350 -0.00300 0.00032 0.00032 0.00004 -0.00016 0.00004 -0.00016 0.00003 0.00003 0.00003 0.00003 -0.00028 -0.00038 -0.00028 -0.00038 0.00005 -0.00017 0.00006 -0.00016 0.00004 0.00003 0.00003 0.00002 -0.00030 -0.00036 -0.00029 -0.00035 0.00039 0.00059 -0.00011 0.00009 -0.00034 -0.00035 0.00010 0.00008 0.00042 0.00063 -0.00012 0.00009 -0.00036 -0.00038 0.00011 0.00010 -0.00004 -0.00006 -0.00004 -0.00006 -0.00005 -0.00007 -0.00004 -0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00009 0.00008 0.00011 0.00019 0.00019 0.00021 0.00010 0.00009 0.00012 0.00016 0.00015 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00009 -0.00006 -0.00003 0.00002 0.00002 -0.00004 0.00009 -0.00007 -0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00003 -0.00001 -0.00020 -0.00017 0.00038 0.00034 -0.00054 -0.00043 0.00036 0.00040 0.00003 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00011 -0.00003 0.00010 -0.00004 0.00004 -0.00003 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00008 0.00009 0.00007 0.00008 -0.00001 0.00004 -0.00005 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00006 0.00013 -0.00005 0.00002 -0.00008 -0.00008 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00069 -0.00073 -0.00063 -0.00055 -0.00060 -0.00049 -0.00065 -0.00070 -0.00059 -0.00066 -0.00071 -0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00005 0.00017 -0.00010 -0.00003 0.00000 -0.00001 -0.00004 0.00017 -0.00010 -0.00003 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00353 -0.00304 0.00068 0.00064 -0.00403 -0.00343 0.00068 0.00072 0.00008 -0.00018 0.00007 -0.00018 0.00004 0.00001 0.00004 0.00002 -0.00017 -0.00041 -0.00018 -0.00041 0.00008 -0.00020 0.00009 -0.00020 0.00004 0.00002 0.00004 0.00002 -0.00022 -0.00027 -0.00022 -0.00027 0.00038 0.00063 -0.00016 0.00010 -0.00035 -0.00038 0.00012 0.00009 0.00048 0.00076 -0.00017 0.00011 -0.00044 -0.00046 0.00013 0.00011 -0.00008 -0.00005 -0.00005 -0.00003 -0.00008 -0.00006 -0.00006 -0.00005 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00060 -0.00065 -0.00052 -0.00036 -0.00041 -0.00028 -0.00055 -0.00060 -0.00047 -0.00050 -0.00056 -0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">2.71093 2.61615 2.71094 2.61622 2.39089 2.39090 2.35901 2.68505 2.68191 2.85221 2.68504 2.68191 2.85220 2.66383 2.66693 2.66381 2.66694 2.05982 2.05979 2.66359 2.06825 2.66356 2.06825 2.66681 2.06686 2.66683 2.06687 2.06846 2.06846 2.87951 2.87948 2.08997 2.09004 2.07903 2.08997 2.09005 2.07903 2.16190 2.16184 2.09886 2.11799 2.06634 2.09886 2.11808 2.06624 2.19309 1.96300 2.12709 2.19299 1.96311 2.12709 2.06709 2.11693 2.09917 2.06709 2.11695 2.09914 2.09628 2.06226 2.12464 2.09630 2.06229 2.12459 2.07870 2.07731 2.12717 2.07870 2.07731 2.12717 2.09835 2.09980 2.08503 2.09834 2.09983 2.08502 2.09815 2.10870 2.07634 2.09811 2.10861 2.07647 1.93865 1.93964 1.90337 1.87165 1.90497 1.90495 1.93886 1.93953 1.90331 1.87167 1.90496 1.90487 1.82054 2.23131 2.23133 -0.00030 -3.14104 3.13765 -0.00394 0.00040 -3.14034 3.13726 -0.00433 0.00004 -3.14136 -3.14118 0.00061 -0.00038 3.14149 3.14085 -0.00047 -3.13880 0.00353 0.00316 -3.13769 0.00012 -3.14116 -3.14093 0.00098 -0.00043 3.14156 3.14064 -0.00056 -3.13936 0.00308 0.00276 -3.13798 -3.14027 0.00114 0.00040 -3.14139 3.14029 -0.00106 -0.00048 3.14135 -3.14028 0.00100 0.00037 -3.14153 3.14022 -0.00108 -0.00055 3.14134 0.00030 -3.14126 -3.14159 0.00004 0.00025 -3.14128 3.14143 -0.00010 0.00013 -3.14150 3.14148 -0.00015 0.00023 -3.14142 3.14152 -0.00014 -2.09890 2.10203 0.00126 1.04194 -1.04031 -3.14108 -2.09995 2.10088 0.00032 1.04079 -1.04156 3.14106</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000025 0.000004 0.019810 0.005652</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.634979e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">8 22 9 22 18 19 22 10 12 18 11 13 19 10 14 11 15 23 24 16 25 17 26 16 27 17 28 29 30 20 21 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4346 1.3844 1.4346 1.3844 1.2652 1.2652 1.2483 1.4209 1.4192 1.5093 1.4209 1.4192 1.5093 1.4096 1.4113 1.4096 1.4113 1.09 1.09 1.4095 1.0945 1.4095 1.0945 1.4112 1.0937 1.4112 1.0937 1.0946 1.0946 1.5238 1.5238 1.106 1.106 1.1002 1.106 1.106 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">8 9 10 10 12 11 11 13 1 1 10 2 2 11 6 6 8 7 7 9 6 6 16 7 7 17 8 8 16 9 9 17 12 12 14 13 13 15 3 3 6 4 4 7 18 18 18 31 31 32 19 19 19 34 34 35 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">22 22 12 18 18 13 19 19 10 14 14 11 15 15 8 23 23 9 24 24 16 25 25 17 26 26 16 27 27 17 28 28 14 29 29 15 30 30 6 20 20 7 21 21 31 32 33 32 33 33 34 35 36 35 36 36 2 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">123.8701 123.864 120.2566 121.3509 118.3925 120.2562 121.3568 118.387 125.6557 112.4707 121.8737 125.6488 112.4774 121.8738 118.4344 121.2911 120.2745 118.4345 121.2922 120.2732 120.108 118.1601 121.7319 120.1093 118.1617 121.7291 119.1011 119.0198 121.8791 119.101 119.0199 121.8791 120.2262 120.3092 119.4647 120.2253 120.3108 119.464 120.2155 120.8221 118.9623 120.2131 120.8172 118.9697 111.0663 111.1388 109.0565 107.2376 109.1472 109.1476 111.0787 111.1331 109.0534 107.2386 109.147 109.1432 104.3087 127.8459 127.8455</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">22 22 8 8 22 22 9 9 12 12 18 18 10 10 18 18 10 10 12 12 13 13 19 19 11 11 19 19 11 11 13 13 1 1 14 14 1 1 10 10 2 2 15 15 2 2 11 11 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 3 3 3 6 6 6 4 4 4 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 8 22 22 9 9 22 22 10 10 10 10 12 12 12 12 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">10 14 2 5 11 15 1 5 8 23 8 23 16 25 16 25 3 20 3 20 9 24 9 24 17 26 17 26 4 21 4 21 6 23 6 23 16 27 16 27 7 24 7 24 17 28 17 28 14 29 14 29 15 30 15 30 12 29 12 29 13 30 13 30 31 32 33 31 32 33 34 35 36 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">0.185 -179.7942 179.7351 -0.2625 0.2537 -179.7313 179.7131 -0.2893 -0.0023 -179.9765 -179.9805 0.0453 -0.0239 179.9935 179.9549 -0.0276 -179.8304 0.2259 0.191 -179.7527 0.0024 -179.9634 -179.9668 0.0674 -0.0271 179.9968 179.943 -0.0331 -179.8594 0.1917 0.1708 -179.778 -179.9455 0.029 0.0318 -179.9937 179.9455 -0.0392 -0.0345 179.9808 -179.9526 0.0136 0.0311 -180.0027 179.9463 -0.0353 -0.0393 179.9791 0.0214 -179.9779 -179.9967 0.004 0.0189 -179.9783 179.9941 -0.0031 0.0073 -179.9934 179.9916 -0.0092 0.0137 -179.9891 179.9948 -0.008 -120.224 120.4747 0.1024 59.7193 -59.5821 -179.9543 -120.2867 120.4063 0.0451 59.6618 -59.6452</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.064262"
                                 y3="-0.129302"
                                 z3="1.901376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.079668"
                                 y3="0.140919"
                                 z3="1.890344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.852943"
                                 y3="0.167815"
                                 z3="-1.759046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.833708"
                                 y3="-0.179836"
                                 z3="-1.813113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.002045"
                                 y3="-0.000788"
                                 z3="-0.161637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.128364"
                                 y3="-0.327039"
                                 z3="-0.217585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.123542"
                                 y3="0.324704"
                                 z3="-0.258797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.363613"
                                 y3="-0.362186"
                                 z3="1.393023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.374089"
                                 y3="0.370613"
                                 z3="1.368154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.781073"
                                 y3="-0.091555"
                                 z3="0.092428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.779292"
                                 y3="0.091155"
                                 z3="0.065551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.008833"
                                 y3="-0.806393"
                                 z3="0.760378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.013113"
                                 y3="0.810863"
                                 z3="0.707502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.216684"
                                 y3="-0.856588"
                                 z3="2.39312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.236474"
                                 y3="0.871974"
                                 z3="2.356736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.552085"
                                 y3="-1.072284"
                                 z3="2.058768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.568607"
                                 y3="1.085568"
                                 z3="2.008304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.674714"
                                 y3="-0.061766"
                                 z3="-1.595762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.656918"
                                 y3="0.050116"
                                 z3="-1.640226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.707663"
                                 y3="-0.116273"
                                 z3="-2.738936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.679006"
                                 y3="0.095943"
                                 z3="-2.774507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.003644"
                                 y3="0.003075"
                                 z3="1.041472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.083017"
                                 y3="0.287794"
                                 z3="-0.658588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.074228"
                                 y3="-0.293397"
                                 z3="-0.676214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.060974"
                                 y3="-0.963587"
                                 z3="0.503456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.062746"
                                 y3="0.96645"
                                 z3="0.439566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.831319"
                                 y3="-1.052355"
                                 z3="3.393796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.860543"
                                 y3="1.074521"
                                 z3="3.359648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.245851"
                                 y3="-1.448628"
                                 z3="2.812118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.269384"
                                 y3="1.46717"
                                 z3="2.752463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.057043"
                                 y3="-1.000184"
                                 z3="-2.698058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.056196"
                                 y3="0.769317"
                                 z3="-2.759335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.23984"
                                 y3="-0.139342"
                                 z3="-3.703165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.028396"
                                 y3="0.979873"
                                 z3="-2.73383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.027788"
                                 y3="-0.790029"
                                 z3="-2.782306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.201976"
                                 y3="0.112263"
                                 z3="-3.743899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1788999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O5/c1-11(18)13-5-3-7-15(9-13)21-17(20)22-16-8-4-6-14(10-16)12(2)19/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,12,13,14,15,10,11,18,19,6,7,8,9,22,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6s8;s7s9;s6;s7;s8;s9;s12s14;s13s15;s3s6;s4s7;s18;s19;s1s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.160920 0.000000 6.034769 7.834530 0.000000 7.834665 6.034847 11.691946 0.000000 2.323971 2.323964 6.067384 6.067573 0.000000 3.730659 5.637903 2.365408 10.090107 4.139575 0.000000 5.637888 3.730650 10.089877 2.365402 4.139547 8.277706 0.000000 1.414557 3.515199 4.732004 8.803899 2.850365 2.389485 6.729302 0.000000 3.515181 1.414556 8.803668 4.732063 2.850300 6.729278 2.389490 4.794104 0.000000 2.494225 4.265193 3.596055 8.823454 2.792093 1.402410 6.926062 1.392502 5.330738 0.000000 4.265180 2.494207 8.823294 3.596147 2.792115 6.926093 1.402410 5.330776 1.392502 5.563431 0.000000 4.161727 6.264509 2.830035 11.161368 5.154322 1.400506 9.258422 2.755857 7.500818 2.433118 7.870405 0.000000 6.264482 4.161722 11.161028 2.829905 5.154221 9.258359 1.400507 7.500805 2.755854 7.870325 2.433113 10.151735 0.000000 2.324581 4.439194 5.023917 10.002999 4.194411 2.815557 7.893480 1.404406 5.814922 2.463375 6.501348 2.424905 8.564535 0.000000 4.439171 2.324602 10.002650 5.023900 4.194272 7.893390 2.815565 5.814883 1.404409 6.501258 2.463376 8.564483 2.424903 6.680756 0.000000 3.616476 5.763408 4.219690 11.119920 5.175052 2.432429 9.087859 2.395175 7.108501 2.822199 7.686065 1.401832 9.842011 1.393417 8.033093 0.000000 5.763381 3.616486 11.119528 4.219592 5.174908 9.087758 2.432436 7.108462 2.395175 7.685961 2.822197 9.841961 1.401832 8.033107 1.393415 9.372614 0.000000 5.026917 6.731042 1.211442 10.511333 4.888176 1.506068 8.907645 3.790023 7.658810 2.537075 7.638426 2.493492 9.996024 4.320738 8.892750 3.793649 9.987224 0.000000 6.731050 5.026916 10.511192 1.211446 4.888226 8.907712 1.506066 7.658880 3.790037 7.638447 2.537093 9.996162 2.493479 8.892896 4.320743 9.987396 3.793643 9.332409 0.000000 5.340434 6.664452 2.375525 9.586394 4.515242 2.564883 8.226380 4.352014 7.354791 2.979228 7.070273 3.796644 9.422815 5.208371 8.669691 4.964370 9.616515 1.498334 8.438072 0.000000 6.664324 5.340357 9.586156 2.375515 4.515150 8.226287 2.564906 7.354688 4.351999 7.070155 2.979167 9.422747 3.796754 8.669615 5.208427 9.616453 4.964477 8.437947 1.498334 7.389802 0.000000 1.377455 1.377466 6.493816 6.493979 1.203129 4.332169 4.332171 2.420932 2.420912 2.943516 2.943536 5.085192 5.085159 3.596733 3.596678 4.790194 4.790140 5.370870 5.370910 5.299012 5.298925 0.000000 2.786619 4.064628 3.929090 8.014121 2.158862 2.180814 6.219531 2.170326 4.896972 1.093258 4.919867 3.430905 7.245334 3.450758 6.142510 3.915371 7.210607 2.778017 6.815191 2.670317 6.141240 2.706552 0.000000 4.064605 2.786575 8.014068 3.929265 2.159009 6.219616 2.180819 4.897030 2.170315 4.919908 1.093257 7.245462 3.430904 6.142617 3.450752 7.210743 3.915368 6.815236 2.778058 6.141373 2.670156 2.706595 4.197711 0.000000 5.255221 7.357456 2.538161 12.143485 6.170895 2.158721 10.293935 3.850129 8.583594 3.418645 8.913728 1.094404 11.217206 3.416470 9.656421 2.169690 10.929391 2.672399 10.977075 4.095012 10.331256 6.164697 4.329023 8.247563 0.000000 7.357432 5.255219 12.143120 2.537911 6.170793 10.293866 2.158717 8.583582 3.850128 8.913642 3.418640 11.217208 1.094407 9.656483 3.416472 10.929451 2.169696 10.976923 2.672369 10.331314 4.095151 6.164665 8.247422 4.329025 12.276551 0.000000 2.490348 4.356615 6.096787 10.146718 4.663871 3.905187 7.975451 2.167527 5.764056 3.438705 6.622974 3.425924 8.498404 1.090038 6.449546 2.178011 7.826187 5.410643 9.090133 6.265352 9.041619 3.832020 4.333333 6.419142 4.335045 9.586837 0.000000 4.356586 2.490378 10.146329 6.096768 4.663705 7.975324 3.905193 5.763987 2.167527 6.622861 3.438704 8.498301 3.425923 6.449500 1.090038 7.826117 2.178012 9.089958 5.410648 9.041684 6.265409 3.831946 6.419030 4.333321 9.586719 4.335050 6.076353 0.000000 4.478366 6.586996 4.886409 12.073078 6.199755 3.418456 10.018021 3.391384 7.966063 3.913246 8.620759 2.162933 10.713592 2.154899 8.805816 1.091092 10.168178 4.656070 10.960586 5.912309 10.641858 5.727113 5.006444 8.190639 2.495919 11.804489 2.515024 8.507626 0.000000 6.586968 4.478383 12.072622 4.886264 6.199584 10.017886 3.418460 7.966007 3.391383 8.620630 3.913243 10.713507 2.162933 8.805812 2.154897 10.168151 1.091092 10.960374 4.656058 10.641904 5.912441 5.727048 8.190482 5.006440 11.804390 2.495924 8.507685 2.515027 10.912177 0.000000 5.087672 6.282350 3.172227 8.972266 4.094537 2.784529 7.698449 4.198194 6.921731 2.947639 6.549150 3.975905 8.944560 5.095704 8.286391 4.986757 9.200584 2.170840 7.856674 1.098306 6.825078 4.935425 2.601356 5.560337 4.390288 9.842910 6.096258 8.718832 5.945925 10.253068 0.000000 5.147577 6.254580 3.030541 8.990363 4.082761 2.968507 7.615708 4.359134 6.832505 2.991546 6.518651 4.322503 8.782621 5.405286 8.110636 5.370595 8.998223 2.159676 7.826991 1.099589 6.768797 4.939219 2.364758 5.638263 4.762085 9.665761 6.421065 8.517212 6.383961 10.009106 1.770562 0.000000 6.441683 7.724186 2.544808 10.249405 5.524538 3.492410 9.056775 5.435165 8.349993 4.066548 7.970230 4.578157 10.294368 6.223020 9.676799 5.845319 10.569296 2.153202 9.134764 1.101582 7.976584 6.367026 3.755500 7.003829 4.657421 11.159224 7.292762 10.088222 6.721250 11.605230 1.774908 1.765641 0.000000 6.282138 5.087668 8.971501 3.172132 4.094074 7.697969 2.784669 6.921402 4.198284 6.548711 2.947610 8.944120 3.976233 8.286087 5.095959 9.200219 4.987109 7.856088 2.170830 6.824665 1.098308 4.935196 5.559869 2.601045 9.842444 4.390661 8.718601 6.096524 10.252723 5.946335 6.399568 6.088287 7.417514 0.000000 6.254463 5.147377 8.990657 3.030653 4.082976 7.615948 2.968401 6.832542 4.358983 6.518806 2.991409 8.782833 4.322399 8.110666 5.405142 8.998341 5.370468 7.827311 2.159689 6.769204 1.099587 4.939204 5.638458 2.364644 9.666020 4.762000 8.517170 6.420912 10.009217 6.383836 6.089042 6.280681 7.354576 1.770566 0.000000 7.724037 6.441609 10.249104 2.544760 5.524416 9.056624 3.492452 8.349852 5.435163 7.970064 4.066495 10.294243 4.578314 9.676683 6.223110 10.569185 5.845475 9.134572 2.153201 7.976501 1.101583 6.366921 7.003648 3.755338 11.159105 4.657626 10.088125 7.292857 11.605136 6.721447 7.417862 7.354057 8.445663 1.774902 1.765647 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5561156 0.1156825 0.0976134</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6897</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-161.8068 -125.6444 -116.5232</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.2310 0.1682 -0.0263</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-27.1486 9.0137 18.1349 13.2310 0.1682 -0.0263</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.6269 -0.0766 -56.2497 0.1635 0.6165 145.1889 -1.6022 -0.1443 -22.3143 15.6786</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13079.3248 -372.1089 -2210.3486 12.6029 29.9236 -533.5478 -0.6600 21.6897 -2.1049 -1876.0971 -2214.0522 -437.6574 -1.7747 8.1969 -64.2705</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.078601"
                                 y3="-0.120472"
                                 z3="1.827227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.093024"
                                 y3="0.1337"
                                 z3="1.816257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.012161"
                                 y3="-0.68364"
                                 z3="-1.849762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.991695"
                                 y3="0.669499"
                                 z3="-1.911011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.002473"
                                 y3="-0.001426"
                                 z3="-0.275965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.245711"
                                 y3="-0.483276"
                                 z3="-0.224841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.240647"
                                 y3="0.480464"
                                 z3="-0.268203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.434191"
                                 y3="-0.275079"
                                 z3="1.384007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.444466"
                                 y3="0.284381"
                                 z3="1.359237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.858684"
                                 y3="-0.326794"
                                 z3="0.040806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
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                                 y3="0.326559"
                                 z3="0.011734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-5.171923"
                                 y3="-0.584036"
                                 z3="0.845712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.177081"
                                 y3="0.588055"
                                 z3="0.792753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.344706"
                                 y3="-0.374689"
                                 z3="2.457676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.36523"
                                 y3="0.390937"
                                 z3="2.423468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.719514"
                                 y3="-0.529778"
                                 z3="2.179558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.737419"
                                 y3="0.543253"
                                 z3="2.131185">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.772318"
                                 y3="-0.547106"
                                 z3="-1.637882">
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                           </atom>
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                                 x3="4.753891"
                                 y3="0.534541"
                                 z3="-1.686556">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.788626"
                                 y3="-0.445956"
                                 z3="-2.797192">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.759466"
                                 y3="0.425428"
                                 z3="-2.835924">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="0.003282"
                                 y3="0.00334"
                                 z3="0.972358">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.132714"
                                 y3="-0.247344"
                                 z3="-0.768383">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.122467"
                                 y3="0.241747"
                                 z3="-0.7899">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.232162"
                                 y3="-0.703663"
                                 z3="0.601895">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.235003"
                                 y3="0.70549"
                                 z3="0.538051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.964144"
                                 y3="-0.329163"
                                 z3="3.48206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.994428"
                                 y3="0.352743"
                                 z3="3.451728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.430951"
                                 y3="-0.607525"
                                 z3="3.007764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.456757"
                                 y3="0.62628"
                                 z3="2.952021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.042452"
                                 y3="-1.261342"
                                 z3="-2.757715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.232158"
                                 y3="0.509341"
                                 z3="-2.765917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.343037"
                                 y3="-0.509754"
                                 z3="-3.745319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.012933"
                                 y3="1.240395"
                                 z3="-2.794724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.204216"
                                 y3="-0.530147"
                                 z3="-2.793447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.304973"
                                 y3="0.483638"
                                 z3="-3.78956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1788999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O5/c1-11(18)13-5-3-7-15(9-13)21-17(20)22-16-8-4-6-14(10-16)12(2)19/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,12,13,14,15,10,11,18,19,6,7,8,9,22,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6s8;s7s9;s6;s7;s8;s9;s12s14;s13s15;s3s6;s4s7;s18;s19;s1s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.186477 0.000000 6.178788 8.036877 0.000000 8.036639 6.178720 12.080037 0.000000 2.365511 2.365537 6.249688 6.249285 0.000000 3.791199 5.748811 2.408498 10.439182 4.270814 0.000000 5.748596 3.791141 10.439183 2.408468 4.270404 8.541015 0.000000 1.434563 3.577035 4.840047 9.096423 2.956965 2.431737 6.917666 0.000000 3.577000 1.434562 9.096664 4.840006 2.956871 6.917880 2.431723 4.910693 0.000000 2.530329 4.356636 3.694049 9.117642 2.892084 1.420879 7.151759 1.409631 5.498655 0.000000 4.356390 2.530240 9.117710 3.694074 2.891726 7.151800 1.420873 5.498438 1.409619 5.752136 0.000000 4.234802 6.380178 2.825155 11.567075 5.321730 1.419192 9.537843 2.807204 7.682919 2.462747 8.122480 0.000000 6.380102 4.234798 11.567162 2.824990 5.321412 9.537937 1.419195 7.682840 2.807188 8.122555 2.462739 10.415301 0.000000 2.365866 4.512574 5.075902 10.360701 4.333894 2.831871 8.105510 1.411285 5.929204 2.465719 6.702613 2.445603 8.736114 0.000000 4.512724 2.365966 10.361017 5.075788 4.333857 8.105813 2.831866 5.929362 1.411293 6.702934 2.465718 8.736296 2.445586 6.753562 0.000000 3.680749 5.861552 4.234386 11.528270 5.344083 2.451079 9.343266 2.433203 7.256611 2.842209 7.926126 1.409526 10.055613 1.411204 8.140656 0.000000 5.861656 3.680833 11.528516 4.234204 5.343933 9.343513 2.451079 7.256716 2.433218 7.926377 2.842216 10.055759 1.409506 8.140636 1.411217 9.517737 0.000000 5.082572 6.840819 1.265206 10.835990 4.990391 1.509329 9.174173 3.830489 7.858503 2.555097 7.853539 2.515807 10.304713 4.340667 9.142984 3.817844 10.287363 0.000000 6.840591 5.082551 10.835981 1.265208 4.989993 9.174170 1.509327 7.858267 3.830519 7.853470 2.555164 10.304630 2.515736 9.142682 4.340657 10.287129 3.817786 9.587543 0.000000 5.369863 6.741692 2.428627 9.883533 4.570464 2.612912 8.468959 4.398423 7.527332 2.988850 7.255337 3.899145 9.712918 5.274067 8.895692 5.063756 9.897518 1.523772 8.670034 0.000000 6.741653 5.370084 9.883686 2.428555 4.570315 8.469141 2.612997 7.527278 4.398692 7.255434 2.989132 9.713041 3.899151 8.895597 5.274259 9.897503 5.063836 8.670205 1.523756 7.598322 0.000000 1.384414 1.384448 6.679960 6.679721 1.248346 4.441173 4.440935 2.487618 2.487577 3.027810 3.027562 5.209971 5.209831 3.682132 3.682206 4.903708 4.903717 5.470164 5.469944 5.365626 5.365640 0.000000 2.804361 4.151016 4.050907 8.255435 2.200199 2.194506 6.434253 2.173577 5.075438 1.090014 5.082000 3.457667 7.521179 3.448564 6.389264 3.932132 7.498750 2.795245 6.991403 2.626321 6.280536 2.766857 0.000000 4.150590 2.804190 8.255412 4.051022 2.199690 6.434178 2.194502 5.075048 2.173543 5.081848 1.090001 7.520989 3.457656 6.388797 3.448543 7.498376 3.932126 6.991382 2.795374 6.280380 2.626731 2.766467 4.283251 0.000000 5.329234 7.472228 2.461589 12.554797 6.330307 2.162880 10.575394 3.901278 8.765482 3.440523 9.165538 1.094469 11.483718 3.448122 9.829863 2.192569 11.145637 2.678106 11.289974 4.194171 10.626668 6.286323 4.346419 8.522366 0.000000 7.472148 5.329231 12.554854 2.461381 6.329965 10.575468 2.162900 8.765390 3.901262 9.165588 3.440528 11.483705 1.094469 9.829678 3.448092 11.145486 2.192522 11.290030 2.678020 10.626514 4.194094 6.286173 8.522519 4.346430 12.546712 0.000000 2.517399 4.410188 6.151779 10.501885 4.796005 3.925211 8.162659 2.164626 5.842593 3.442871 6.808008 3.448127 8.622831 1.093739 6.457564 2.195013 7.867659 5.434225 9.328915 6.334226 9.257066 3.900613 4.331771 6.667024 4.372132 9.714011 0.000000 4.410500 2.517555 10.502311 6.151658 4.796098 8.163069 3.925209 5.842905 2.164636 6.808457 3.442871 8.623119 3.448114 6.457703 1.093741 7.867793 2.195027 9.329319 5.434218 9.257254 6.334440 3.900809 6.667610 4.331748 9.714294 4.372100 5.997542 0.000000 4.535839 6.673181 4.892766 12.502078 6.373272 3.445282 10.269152 3.424570 8.095390 3.936776 8.861420 2.177640 10.902569 2.170075 8.871929 1.094583 10.270756 4.692491 11.272620 6.034969 10.939810 5.834974 5.026667 8.496920 2.537595 11.996581 2.527366 8.491539 0.000000 6.673359 4.535941 12.502364 4.892555 6.373155 10.269443 3.445291 8.095565 3.424581 8.861721 3.936784 10.902764 2.177640 8.871983 2.170079 10.270816 1.094584 11.272889 4.692423 10.939847 6.035018 5.835024 8.497334 5.026661 11.996777 2.537555 8.491490 2.527369 10.957535 0.000000 5.116638 6.322145 3.158685 9.276899 4.121643 2.910098 7.891456 4.300762 7.031701 2.956157 6.707071 4.240056 9.142582 5.298850 8.404348 5.265395 9.363989 2.180962 8.071898 1.105978 7.008380 4.978892 2.411070 5.727823 4.666072 10.040003 6.309507 8.809448 6.274803 10.411568 0.000000 5.111893 6.312260 3.160848 9.264771 4.109940 2.910265 7.879228 4.298132 7.020795 2.952337 6.694496 4.242879 9.131573 5.299065 8.394597 5.267800 9.353978 2.181888 8.058700 1.105996 6.992478 4.969790 2.402393 5.713866 4.670498 10.029048 6.309686 8.800796 6.278333 10.402199 1.780835 0.000000 6.470034 7.803583 2.531669 10.562291 5.579901 3.521922 9.313994 5.478024 8.529791 4.070812 8.163527 4.665848 10.603392 6.284270 9.913755 5.936859 10.867234 2.151039 9.385262 1.100175 8.206833 6.435078 3.717060 7.148566 4.743908 11.476889 7.359957 10.314057 6.840851 11.923963 1.797711 1.797730 0.000000 6.321000 5.115854 9.276162 3.159097 4.120551 7.890706 2.909997 7.030619 4.300291 6.706131 2.955653 9.141837 4.240174 8.403319 5.298605 9.363104 5.265399 8.071157 2.181101 7.007495 1.105975 4.977872 5.726875 2.410300 10.039330 4.666395 8.808347 6.309233 10.410708 6.274909 6.551926 6.287800 7.620823 0.000000 6.313556 5.113432 9.265835 3.160361 4.110975 7.880440 2.910735 7.021952 4.299471 6.695752 2.953665 9.132693 4.243042 8.395644 5.300049 9.355013 5.268291 8.059820 2.181803 6.993349 1.105998 4.971104 5.715215 2.404205 10.030138 4.670262 8.801764 6.310762 10.403179 6.278667 6.289418 6.519831 7.607068 1.780845 0.000000 7.803596 6.470259 10.562604 2.531506 5.579850 9.314308 3.521945 8.529816 5.478256 8.163730 4.071068 10.603642 4.665733 9.913741 6.284379 10.867324 5.936815 9.385593 2.150986 8.207026 1.100176 6.435145 7.148822 3.717499 11.477184 4.743675 10.313931 7.360089 11.924028 6.840750 7.621962 7.606369 8.704990 1.797706 1.797684 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5587143 0.1098503 0.0919079</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 236 236 237 237 237 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10382 LenP2D= 32563.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 6.89D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 234 234 234 234 235 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.54769897883</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.00719869933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.540500279501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.65518872800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.647990028666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.92906330443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273874576433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.97281157041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043748265976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.01150248652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038690916112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.01452069123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003018204713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.01491821522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397523984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.01494691478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028699561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.01503690938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089994604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.01504439890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007489522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.01504157801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002820891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.01504516450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003586493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.01504527399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.01504527682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.01504527691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.01504527691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.01504527694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1031.01504528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.027426584293e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.645589639439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.968190165051e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   402653184 MDV=   402525467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525467 LenY=   402463522</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.91807558e-03 1.61184870e-03 6.64763238e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003310937 0.000792890 0.000717640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003307783 -0.000785659 0.000761892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.075867885 0.013096873 -0.010811231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.075769790 -0.013124540 -0.011439423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000303497 -0.000204878 -0.065124723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004759850 0.001438807 -0.007675799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004704350 -0.001471264 -0.007702532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002989313 -0.002067233 0.013992374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002853109 0.002152608 0.014002346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006652390 0.003377163 -0.008896120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006710245 -0.003439498 -0.008825872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013245228 -0.002497461 0.003282529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013263525 0.002523148 0.003141142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000555656 0.000568627 0.000443416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000563557 -0.000578874 0.000439303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010784990 -0.004428539 0.005291327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010841211 0.004466344 0.005169866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061316275 -0.012452438 0.014846216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061188658 0.012511821 0.015338639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007779591 -0.001338105 -0.018120066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007945713 0.001206849 -0.018040476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000283605 0.000196576 0.061061946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002473044 -0.001430512 0.002095770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002465037 0.001440399 0.002063096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000128446 0.000512804 -0.001606030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000146688 -0.000527568 -0.001604174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002083258 0.000372867 0.001193975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002073191 -0.000365473 0.001216118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001583289 -0.001193903 0.001738550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001599819 0.001206275 0.001716177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003179646 -0.002593570 0.002695067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003513087 0.003725765 0.001704623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003162427 0.001095843 0.001245054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003153859 0.002609539 0.002709590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003486076 -0.003711158 0.001755442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003173154 -0.001084528 0.001224348</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075867885</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016912592</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03542488722</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03551375167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088864449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03551473084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000979166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03561161038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096879548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03561528394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003673551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03561207444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003209496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03561766716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005592720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03561773960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03561773994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03561774000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03561774003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1031.03561774</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.026188752364e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.589738353376e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.941020192059e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   402653184 MDV=   402525467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525467 LenY=   402463522</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.026188752364D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7416.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 06:13:55 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.253022 -0.253041 -0.177484 -0.177505 -0.221964 0.342704 0.342675 0.344755 0.344757 -0.440728 -0.440769 -0.392987 -0.392956 -0.397288 -0.397258 -0.189647 -0.189657 0.115093 0.115151 -0.799605 -0.799640 0.223907 0.299556 0.299549 0.275311 0.275327 0.275031 0.275032 0.242261 0.242265 0.249523 0.243489 0.262078 0.249526 0.243482 0.262080</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dictRef="g:orbitalcoeff"
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                                rows="248">1.13230 0.85936 0.94860 0.88306 0.98350 1.25706 1.20686 0.16326 0.46001 0.36696 1.13230 0.85936 0.94861 0.88307 0.98268 1.25699 1.20772 0.16212 0.45992 0.36821 1.13255 0.85914 0.97761 0.86850 1.06782 0.94659 1.34618 0.22431 0.35262 0.44562 1.13255 0.85914 0.97761 0.86850 1.06883 0.94666 1.34510 0.22513 0.35269 0.44475 1.13253 0.85917 0.97523 0.85697 1.29516 1.06072 1.02878 0.43013 0.40340 0.21412 1.17439 0.81386 0.75422 0.47934 0.91142 0.77823 0.90697 -0.29184 0.22716 -0.09502 1.17439 0.81386 0.75422 0.47935 0.91161 0.77823 0.90677 -0.29217 0.22719 -0.09470 1.17446 0.81394 0.77378 0.31890 0.72781 0.83988 0.96195 -0.06659 0.20650 -0.09024 1.17446 0.81394 0.77378 0.31889 0.72894 0.83999 0.96070 -0.06750 0.20647 -0.08927 1.17432 0.81389 0.74665 0.61360 0.94154 0.76447 0.92832 0.07021 0.24431 0.13776 1.17432 0.81389 0.74665 0.61360 0.94231 0.76450 0.92754 0.07169 0.24445 0.13615 1.17440 0.81401 0.75528 0.57097 0.96012 0.73274 0.91294 0.18427 0.21047 0.05880 1.17440 0.81401 0.75529 0.57096 0.95986 0.73269 0.91326 0.18380 0.21043 0.05930 1.17438 0.81406 0.75428 0.56728 0.91846 0.75917 0.93937 0.05554 0.22783 0.17626 1.17438 0.81406 0.75428 0.56728 0.91798 0.75911 0.93990 0.05500 0.22782 0.17684 1.17441 0.81414 0.75621 0.52641 0.91813 0.75180 0.93837 0.02246 0.23927 0.05200 1.17441 0.81414 0.75621 0.52642 0.91849 0.75181 0.93799 0.02449 0.23947 0.04978 1.17467 0.81383 0.79445 0.35019 0.86172 0.65818 0.92655 0.05339 0.17347 0.06836 1.17467 0.81383 0.79446 0.35021 0.86204 0.65820 0.92622 0.05333 0.17346 0.06840 1.17419 0.81427 0.72604 0.72233 0.91962 0.92186 0.89935 0.20536 0.20227 0.20331 1.17419 0.81427 0.72604 0.72233 0.91886 0.92180 0.90018 0.20429 0.20222 0.20442 1.17449 0.81428 0.80551 0.14793 0.80893 0.79893 0.84404 0.10979 0.14570 0.10221 0.50708 0.18172 0.50708 0.18170 0.50835 0.20721 0.50835 0.20721 0.51006 0.21908 0.51006 0.21910 0.51431 0.24408 0.51431 0.24408 0.50402 0.25278 0.50405 0.25287 0.50561 0.23138 0.50403 0.25280 0.50404 0.25286 0.50561 0.23138</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.260977 -0.260984 -0.220954 -0.220972 -0.256213 0.341261 0.341236 0.339619 0.339600 -0.435066 -0.435089 -0.374017 -0.373994 -0.386625 -0.386625 -0.193200 -0.193210 0.125176 0.125191 -0.788598 -0.788587 0.248198 0.311192 0.311219 0.284444 0.284448 0.270861 0.270849 0.241611 0.241615 0.243209 0.243076 0.263014 0.243175 0.243102 0.263013</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.82918925e-03 3.31671752e-03 1.05542263e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0123 0.0084 2.6826</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6827</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.7088 -129.6063 -115.6256</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7833 0.2359 0.0616</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-27.3952 6.7073 20.6880 -3.7833 0.2359 0.0616</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.3507 -0.1343 -37.6986 0.2070 0.9408 189.9255 -1.9836 -0.1336 -27.7442 24.6565</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13950.3802 -299.2372 -2287.3438 -883.4858 34.9729 -683.8757 -0.7424 24.5490 0.0143 -2094.7834 -2339.2054 -480.1803 1.0591 8.4937 -213.3663</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1031.0356177</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.483E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.14E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-20.3676743,4.9866832,15.380991,-2.8128104,0.1753545,0.0458343</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H14O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0048292 0.0033167 1.0554226</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.0786014"
                        y3="-0.1204725"
                        z3="1.82722741">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000357 0.000014876 -0.000005613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000090 -0.000027010 -0.000004698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005123 0.000005770 -0.000000239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004115 -0.000006969 -0.000001518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003542 -0.000001690 0.000010654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005696 0.000004581 -0.000005929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005294 -0.000005818 -0.000005335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004737 -0.000004365 0.000004691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005043 0.000014461 0.000003883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013306 -0.000000022 -0.000007897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017084 -0.000004753 -0.000011371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001487 0.000002384 0.000015918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002091 -0.000002724 0.000015034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010522 0.000004629 -0.000000352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010328 -0.000002648 -0.000000517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007326 0.000001819 -0.000010235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007241 -0.000001386 -0.000010805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000114 -0.000000782 0.000003025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001184 0.000001800 0.000003789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004817 -0.000006148 0.000003668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002868 0.000006029 0.000002755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001166 0.000007499 0.000003202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000606 0.000002471 0.000003984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000704 -0.000001294 0.000004734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000024 0.000003215 -0.000002591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000025 -0.000002505 -0.000003203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002522 0.000000560 0.000000400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002766 0.000000311 0.000000023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001377 0.000004037 0.000001766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001011 -0.000003689 0.000001102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000002 0.000005780 -0.000005787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000327 0.000003978 0.000001693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000183 0.000000998 0.000000339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000113 -0.000006934 -0.000006063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000290 -0.000004887 0.000001738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000084 -0.000001576 -0.000000247</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.09302386"
                        y3="0.13369997"
                        z3="1.81625683"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.01216116"
                        y3="-0.68364042"
                        z3="-1.84976189"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.99169451"
                        y3="0.66949892"
                        z3="-1.91101061"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.0024735"
                        y3="-0.00142571"
                        z3="-0.27596516"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.24571077"
                        y3="-0.48327565"
                        z3="-0.22484099"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.24064709"
                        y3="0.48046397"
                        z3="-0.26820337"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.43419064"
                        y3="-0.27507917"
                        z3="1.38400711"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.44446647"
                        y3="0.28438057"
                        z3="1.35923671"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.85868425"
                        y3="-0.326794"
                        z3="0.04080556"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.85615156"
                        y3="0.32655886"
                        z3="0.0117344"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.17192334"
                        y3="-0.58403617"
                        z3="0.845712"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.17708066"
                        y3="0.58805528"
                        z3="0.79275348"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.34470635"
                        y3="-0.37468854"
                        z3="2.45767569"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.36522964"
                        y3="0.39093658"
                        z3="2.42346814"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.71951394"
                        y3="-0.52977811"
                        z3="2.17955797"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.7374189"
                        y3="0.54325336"
                        z3="2.13118454"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.7723178"
                        y3="-0.54710563"
                        z3="-1.63788166"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.75389134"
                        y3="0.53454109"
                        z3="-1.68655626"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.78862563"
                        y3="-0.44595611"
                        z3="-2.79719217"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.75946595"
                        y3="0.42542828"
                        z3="-2.83592358"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.00328203"
                        y3="0.00334045"
                        z3="0.97235842"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.13271369"
                        y3="-0.24734353"
                        z3="-0.76838258"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.12246743"
                        y3="0.24174658"
                        z3="-0.78989984"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.23216169"
                        y3="-0.7036627"
                        z3="0.60189484"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.23500256"
                        y3="0.70548973"
                        z3="0.53805121"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.96414433"
                        y3="-0.32916332"
                        z3="3.4820605"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.99442845"
                        y3="0.35274315"
                        z3="3.45172789"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.43095085"
                        y3="-0.60752513"
                        z3="3.00776404"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.45675742"
                        y3="0.62628034"
                        z3="2.95202052"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.04245194"
                        y3="-1.26134156"
                        z3="-2.75771479"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.23215827"
                        y3="0.50934075"
                        z3="-2.76591685"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.34303654"
                        y3="-0.5097539"
                        z3="-3.74531858"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.01293275"
                        y3="1.24039494"
                        z3="-2.79472352"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.20421559"
                        y3="-0.53014726"
                        z3="-2.7934468"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.30497287"
                        y3="0.48363758"
                        z3="-3.7895596"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.1788999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14O5/c1-11(18)13-5-3-7-15(9-13)21-17(20)22-16-8-4-6-14(10-16)12(2)19/h3-10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,12,13,14,15,10,11,18,19,6,7,8,9,22,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6s8;s7s9;s6;s7;s8;s9;s12s14;s13s15;s3s6;s4s7;s18;s19;s1s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268751</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H14O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.0786"
                        y3="-0.12047"
                        z3="1.82723"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.09302"
                        y3="0.1337"
                        z3="1.81626"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.01216"
                        y3="-0.68364"
                        z3="-1.84976"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.99169"
                        y3="0.6695"
                        z3="-1.91101"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.00247"
                        y3="-0.00143"
                        z3="-0.27597"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.24571"
                        y3="-0.48328"
                        z3="-0.22484"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.24065"
                        y3="0.48046"
                        z3="-0.2682"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.43419"
                        y3="-0.27508"
                        z3="1.38401"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.44447"
                        y3="0.28438"
                        z3="1.35924"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.85868"
                        y3="-0.32679"
                        z3="0.04081"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.85615"
                        y3="0.32656"
                        z3="0.01173"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.17192"
                        y3="-0.58404"
                        z3="0.84571"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.17708"
                        y3="0.58806"
                        z3="0.79275"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.34471"
                        y3="-0.37469"
                        z3="2.45768"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.36523"
                        y3="0.39094"
                        z3="2.42347"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.71951"
                        y3="-0.52978"
                        z3="2.17956"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.73742"
                        y3="0.54325"
                        z3="2.13118"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.77232"
                        y3="-0.54711"
                        z3="-1.63788"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.75389"
                        y3="0.53454"
                        z3="-1.68656"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.78863"
                        y3="-0.44596"
                        z3="-2.79719"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.75947"
                        y3="0.42543"
                        z3="-2.83592"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.00328"
                        y3="0.00334"
                        z3="0.97236"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.13271"
                        y3="-0.24734"
                        z3="-0.76838"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.12247"
                        y3="0.24175"
                        z3="-0.7899"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.23216"
                        y3="-0.70366"
                        z3="0.6019"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.2350"
                        y3="0.70549"
                        z3="0.53805"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.96414"
                        y3="-0.32916"
                        z3="3.48206"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.99443"
                        y3="0.35274"
                        z3="3.45173"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.43095"
                        y3="-0.60753"
                        z3="3.00776"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.45676"
                        y3="0.62628"
                        z3="2.95202"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.04245"
                        y3="-1.26134"
                        z3="-2.75772"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.23216"
                        y3="0.50934"
                        z3="-2.76592"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.34304"
                        y3="-0.50975"
                        z3="-3.74532"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.01293"
                        y3="1.2404"
                        z3="-2.79472"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.20422"
                        y3="-0.53015"
                        z3="-2.79345"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.30497"
                        y3="0.48364"
                        z3="-3.78956"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C17H14O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.1788999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14O5/c1-11(18)13-5-3-7-15(9-13)21-17(20)22-16-8-4-6-14(10-16)12(2)19/h3-10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,12,13,14,15,10,11,18,19,6,7,8,9,22,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6s8;s7s9;s6;s7;s8;s9;s12s14;s13s15;s3s6;s4s7;s18;s19;s1s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27498.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000268751-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268751</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000086 0.000025 0.020161 0.005608</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.093280e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1591.4937593676</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.078601"
                                 y3="-0.120472"
                                 z3="1.827227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.093024"
                                 y3="0.1337"
                                 z3="1.816257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.012161"
                                 y3="-0.68364"
                                 z3="-1.849762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.991695"
                                 y3="0.669499"
                                 z3="-1.911011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.002473"
                                 y3="-0.001426"
                                 z3="-0.275965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.245711"
                                 y3="-0.483276"
                                 z3="-0.224841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.240647"
                                 y3="0.480464"
                                 z3="-0.268203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.434191"
                                 y3="-0.275079"
                                 z3="1.384007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.444466"
                                 y3="0.284381"
                                 z3="1.359237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.858684"
                                 y3="-0.326794"
                                 z3="0.040806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.856152"
                                 y3="0.326559"
                                 z3="0.011734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.171923"
                                 y3="-0.584036"
                                 z3="0.845712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.177081"
                                 y3="0.588055"
                                 z3="0.792753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.344706"
                                 y3="-0.374689"
                                 z3="2.457676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.36523"
                                 y3="0.390937"
                                 z3="2.423468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.719514"
                                 y3="-0.529778"
                                 z3="2.179558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.737419"
                                 y3="0.543253"
                                 z3="2.131185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.772318"
                                 y3="-0.547106"
                                 z3="-1.637882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.753891"
                                 y3="0.534541"
                                 z3="-1.686556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.788626"
                                 y3="-0.445956"
                                 z3="-2.797192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.759466"
                                 y3="0.425428"
                                 z3="-2.835924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.003282"
                                 y3="0.00334"
                                 z3="0.972358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.132714"
                                 y3="-0.247344"
                                 z3="-0.768383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.122467"
                                 y3="0.241747"
                                 z3="-0.7899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.232162"
                                 y3="-0.703663"
                                 z3="0.601895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.235003"
                                 y3="0.70549"
                                 z3="0.538051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.964144"
                                 y3="-0.329163"
                                 z3="3.48206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.994428"
                                 y3="0.352743"
                                 z3="3.451728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.430951"
                                 y3="-0.607525"
                                 z3="3.007764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.456757"
                                 y3="0.62628"
                                 z3="2.952021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.042452"
                                 y3="-1.261342"
                                 z3="-2.757715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.232158"
                                 y3="0.509341"
                                 z3="-2.765917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.343037"
                                 y3="-0.509754"
                                 z3="-3.745319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.012933"
                                 y3="1.240395"
                                 z3="-2.794724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.204216"
                                 y3="-0.530147"
                                 z3="-2.793447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.304973"
                                 y3="0.483638"
                                 z3="-3.78956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1788999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O5/c1-11(18)13-5-3-7-15(9-13)21-17(20)22-16-8-4-6-14(10-16)12(2)19/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,12,13,14,15,10,11,18,19,6,7,8,9,22,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6s8;s7s9;s6;s7;s8;s9;s12s14;s13s15;s3s6;s4s7;s18;s19;s1s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.186476 0.000000 6.178788 8.036877 0.000000 8.036639 6.178720 12.080037 0.000000 2.365511 2.365537 6.249688 6.249285 0.000000 3.791200 5.748811 2.408497 10.439183 4.270815 0.000000 5.748596 3.791141 10.439183 2.408469 4.270403 8.541016 0.000000 1.434563 3.577036 4.840047 9.096424 2.956966 2.431737 6.917666 0.000000 3.576999 1.434562 9.096663 4.840007 2.956870 6.917880 2.431723 4.910693 0.000000 2.530329 4.356636 3.694050 9.117642 2.892084 1.420880 7.151759 1.409630 5.498654 0.000000 4.356390 2.530241 9.117711 3.694074 2.891726 7.151801 1.420872 5.498439 1.409620 5.752136 0.000000 4.234802 6.380177 2.825155 11.567076 5.321730 1.419192 9.537843 2.807204 7.682919 2.462747 8.122481 0.000000 6.380102 4.234799 11.567162 2.824990 5.321412 9.537938 1.419194 7.682841 2.807188 8.122555 2.462739 10.415301 0.000000 2.365866 4.512574 5.075903 10.360702 4.333894 2.831872 8.105509 1.411285 5.929203 2.465719 6.702613 2.445603 8.736115 0.000000 4.512724 2.365966 10.361017 5.075788 4.333856 8.105813 2.831866 5.929363 1.411293 6.702934 2.465718 8.736296 2.445586 6.753562 0.000000 3.680749 5.861552 4.234387 11.528270 5.344083 2.451079 9.343265 2.433202 7.256610 2.842209 7.926127 1.409526 10.055614 1.411205 8.140657 0.000000 5.861656 3.680833 11.528516 4.234205 5.343933 9.343514 2.451079 7.256716 2.433218 7.926377 2.842216 10.055759 1.409507 8.140636 1.411217 9.517737 0.000000 5.082572 6.840819 1.265206 10.835991 4.990391 1.509329 9.174173 3.830489 7.858503 2.555098 7.853539 2.515807 10.304713 4.340668 9.142985 3.817845 10.287363 0.000000 6.840590 5.082551 10.835981 1.265208 4.989993 9.174170 1.509327 7.858267 3.830519 7.853469 2.555163 10.304629 2.515736 9.142682 4.340656 10.287129 3.817786 9.587543 0.000000 5.369863 6.741693 2.428626 9.883534 4.570465 2.612912 8.468959 4.398422 7.527332 2.988850 7.255337 3.899144 9.712919 5.274067 8.895692 5.063755 9.897519 1.523772 8.670034 0.000000 6.741652 5.370084 9.883686 2.428555 4.570315 8.469141 2.612997 7.527278 4.398692 7.255434 2.989132 9.713041 3.899151 8.895597 5.274260 9.897504 5.063837 8.670206 1.523756 7.598322 0.000000 1.384414 1.384448 6.679959 6.679721 1.248345 4.441174 4.440935 2.487619 2.487577 3.027809 3.027563 5.209971 5.209832 3.682132 3.682207 4.903708 4.903717 5.470164 5.469944 5.365626 5.365640 0.000000 2.804361 4.151017 4.050907 8.255436 2.200200 2.194506 6.434253 2.173578 5.075438 1.090014 5.082001 3.457666 7.521179 3.448565 6.389265 3.932132 7.498751 2.795245 6.991403 2.626320 6.280536 2.766858 0.000000 4.150589 2.804190 8.255412 4.051023 2.199689 6.434178 2.194502 5.075048 2.173543 5.081848 1.090002 7.520989 3.457656 6.388797 3.448543 7.498376 3.932126 6.991382 2.795373 6.280380 2.626732 2.766466 4.283251 0.000000 5.329235 7.472229 2.461590 12.554798 6.330308 2.162880 10.575394 3.901278 8.765482 3.440524 9.165539 1.094470 11.483718 3.448123 9.829863 2.192569 11.145637 2.678107 11.289974 4.194171 10.626668 6.286323 4.346420 8.522366 0.000000 7.472148 5.329231 12.554854 2.461381 6.329965 10.575469 2.162900 8.765391 3.901263 9.165588 3.440528 11.483706 1.094469 9.829678 3.448092 11.145487 2.192522 11.290031 2.678020 10.626515 4.194094 6.286174 8.522520 4.346431 12.546712 0.000000 2.517399 4.410188 6.151779 10.501885 4.796004 3.925211 8.162658 2.164625 5.842592 3.442870 6.808008 3.448127 8.622830 1.093738 6.457564 2.195013 7.867658 5.434225 9.328914 6.334226 9.257065 3.900613 4.331771 6.667023 4.372132 9.714011 0.000000 4.410499 2.517555 10.502311 6.151659 4.796097 8.163069 3.925208 5.842905 2.164636 6.808456 3.442872 8.623118 3.448115 6.457702 1.093742 7.867793 2.195027 9.329319 5.434218 9.257254 6.334440 3.900809 6.667610 4.331748 9.714294 4.372101 5.997541 0.000000 4.535839 6.673182 4.892766 12.502079 6.373273 3.445282 10.269152 3.424570 8.095389 3.936776 8.861421 2.177640 10.902570 2.170075 8.871929 1.094583 10.270756 4.692491 11.272620 6.034969 10.939810 5.834974 5.026667 8.496919 2.537595 11.996582 2.527366 8.491539 0.000000 6.673358 4.535941 12.502363 4.892556 6.373155 10.269443 3.445291 8.095565 3.424581 8.861720 3.936784 10.902763 2.177640 8.871982 2.170078 10.270816 1.094583 11.272889 4.692423 10.939847 6.035018 5.835024 8.497335 5.026662 11.996777 2.537556 8.491489 2.527369 10.957535 0.000000 5.116638 6.322146 3.158685 9.276900 4.121643 2.910098 7.891457 4.300762 7.031701 2.956158 6.707071 4.240056 9.142583 5.298850 8.404348 5.265395 9.363989 2.180962 8.071898 1.105978 7.008381 4.978892 2.411070 5.727823 4.666073 10.040004 6.309507 8.809448 6.274803 10.411568 0.000000 5.111892 6.312260 3.160848 9.264771 4.109940 2.910266 7.879227 4.298132 7.020795 2.952338 6.694496 4.242879 9.131573 5.299066 8.394597 5.267800 9.353979 2.181888 8.058699 1.105996 6.992478 4.969790 2.402393 5.713865 4.670499 10.029049 6.309686 8.800796 6.278334 10.402198 1.780835 0.000000 6.470035 7.803584 2.531669 10.562292 5.579902 3.521923 9.313995 5.478024 8.529791 4.070813 8.163528 4.665848 10.603392 6.284270 9.913756 5.936860 10.867235 2.151039 9.385263 1.100176 8.206834 6.435078 3.717060 7.148566 4.743908 11.476890 7.359957 10.314057 6.840851 11.923963 1.797712 1.797731 0.000000 6.321000 5.115855 9.276162 3.159097 4.120551 7.890707 2.909997 7.030620 4.300292 6.706131 2.955653 9.141837 4.240174 8.403319 5.298605 9.363105 5.265400 8.071157 2.181101 7.007495 1.105975 4.977872 5.726876 2.410300 10.039331 4.666396 8.808347 6.309234 10.410709 6.274910 6.551927 6.287800 7.620823 0.000000 6.313556 5.113433 9.265835 3.160361 4.110975 7.880441 2.910735 7.021952 4.299472 6.695752 2.953665 9.132693 4.243042 8.395644 5.300049 9.355013 5.268292 8.059821 2.181802 6.993350 1.105997 4.971104 5.715215 2.404205 10.030139 4.670262 8.801764 6.310762 10.403180 6.278668 6.289418 6.519832 7.607069 1.780845 0.000000 7.803596 6.470259 10.562604 2.531506 5.579850 9.314308 3.521946 8.529817 5.478257 8.163730 4.071068 10.603642 4.665733 9.913742 6.284380 10.867325 5.936816 9.385593 2.150987 8.207027 1.100176 6.435145 7.148822 3.717500 11.477185 4.743675 10.313931 7.360089 11.924029 6.840751 7.621963 7.606369 8.704991 1.797706 1.797684 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H14O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.093211"
                                 y3="-1.683434"
                                 z3="0.003064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.093253"
                                 y3="-1.683575"
                                 z3="-0.004282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.040096"
                                 y3="2.018685"
                                 z3="-0.005392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.039937"
                                 y3="2.018696"
                                 z3="0.00549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.00013"
                                 y3="0.41424"
                                 z3="0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.270583"
                                 y3="0.384776"
                                 z3="-0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.270433"
                                 y3="0.38482"
                                 z3="0.000444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.455323"
                                 y3="-1.233299"
                                 z3="0.002288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.455367"
                                 y3="-1.233452"
                                 z3="-0.00274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.876123"
                                 y3="0.112058"
                                 z3="0.001756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.876012"
                                 y3="0.111943"
                                 z3="-0.002151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.207667"
                                 y3="-0.681046"
                                 z3="-0.001487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.207633"
                                 y3="-0.680902"
                                 z3="0.002433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.376697"
                                 y3="-2.302316"
                                 z3="0.001621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.376864"
                                 y3="-2.302371"
                                 z3="-0.001484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.758796"
                                 y3="-2.017188"
                                 z3="-0.000358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.758941"
                                 y3="-2.017085"
                                 z3="0.001264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.793856"
                                 y3="1.800495"
                                 z3="-0.000414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.793688"
                                 y3="1.800543"
                                 z3="0.000469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.799166"
                                 y3="2.954801"
                                 z3="0.006732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.799144"
                                 y3="2.954954"
                                 z3="-0.006817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.000055"
                                 y3="-0.834105"
                                 z3="-0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.14173"
                                 y3="0.917537"
                                 z3="0.002397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.141518"
                                 y3="0.917313"
                                 z3="-0.003109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.273383"
                                 y3="-0.431824"
                                 z3="-0.003076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.273328"
                                 y3="-0.431595"
                                 z3="0.004461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.998629"
                                 y3="-3.328633"
                                 z3="0.002397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.99891"
                                 y3="-3.328734"
                                 z3="-0.00236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.478653"
                                 y3="-2.841759"
                                 z3="-0.000994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.478881"
                                 y3="-2.841583"
                                 z3="0.002432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.150038"
                                 y3="2.914681"
                                 z3="0.901278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.13856"
                                 y3="2.917549"
                                 z3="-0.879518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.352419"
                                 y3="3.905745"
                                 z3="0.004706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.149203"
                                 y3="2.914401"
                                 z3="-0.900748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.139343"
                                 y3="2.918451"
                                 z3="0.880065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.352565"
                                 y3="3.905802"
                                 z3="-0.005879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1788999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O5/c1-11(18)13-5-3-7-15(9-13)21-17(20)22-16-8-4-6-14(10-16)12(2)19/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,12,13,14,15,10,11,18,19,6,7,8,9,22,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:36OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s6s8;s7s9;s6;s7;s8;s9;s12s14;s13s15;s3s6;s4s7;s18;s19;s1s2s5;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5587142 0.1098503 0.0919079</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 10382 LenP2D= 32563.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 6.89D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.56650280193</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.31355415053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.252948651407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.21712727233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.903573121804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.86307029535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.645943023019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.93281195289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069741657537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.01810081490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085288862009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03227094790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014170133008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03531216027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003041212367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03549592756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183767286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03551228218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016354621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03565814573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145863552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03566319011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005044376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03566090477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002285336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03566384738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002942609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03566397397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03566397858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03566397882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.03566397888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1031.03566398</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.026188456914e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.589737546540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.941019666279e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206518 IEndB=      206518 NGot=   402653184 MDV=   402525059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525059 LenY=   402463114</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652572 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 670000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 6.09D+02 1.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.53D+02 5.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.16D+00 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.02D-03 2.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.72D-07 5.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.92D-11 6.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 5.49D-15 1.39D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 544 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 210.32 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">309.614 0.002 234.957 -0.195 -0.005 86.391</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">544.165 0.003 481.362 -0.654 -0.003 132.313</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3232.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 06:27:44 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.85247 -18.85246 -18.80128 -18.76258 -18.76257 -10.11230 -10.00202 -10.00201 -10.00091 -10.00090 -9.93977 -9.93976 -9.93781 -9.93780 -9.93604 -9.93602 -9.93406 -9.93405 -9.92730 -9.92728 -9.90644 -9.90643 -1.08467 -1.00866 -0.98272 -0.95747 -0.95746 -0.81387 -0.80632 -0.73785 -0.72341 -0.71775 -0.70167 -0.67665 -0.67656 -0.64239 -0.60581 -0.59404 -0.58103 -0.54820 -0.52828 -0.49076 -0.48801 -0.47433 -0.47228 -0.46709 -0.46010 -0.44049 -0.44016 -0.42005 -0.41920 -0.41163 -0.41055 -0.40772 -0.40614 -0.38917 -0.37934 -0.37324 -0.37206 -0.36175 -0.36158 -0.35918 -0.35117 -0.33816 -0.33723 -0.33618 -0.33225 -0.33211 -0.32947 -0.31138 -0.30946 -0.26973 -0.25621 -0.25572 -0.24488 -0.23319 -0.21132 -0.21112</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.10789 -0.10761 -0.08265 -0.05739 -0.04117 -0.02005 -0.01704 0.00736 0.06182 0.07393 0.08753 0.08800 0.09136 0.09381 0.11650 0.11730 0.11897 0.12007 0.12646 0.13078 0.13515 0.13634 0.14185 0.14868 0.16417 0.16457 0.17074 0.17526 0.18286 0.19048 0.19924 0.20102 0.21371 0.21588 0.22394 0.23034 0.23709 0.24024 0.24486 0.24577 0.24791 0.26112 0.26142 0.26498 0.26991 0.27472 0.28994 0.30084 0.30388 0.30608 0.30820 0.31878 0.32320 0.32813 0.33222 0.34021 0.34403 0.35369 0.35642 0.36080 0.36390 0.36698 0.37011 0.37641 0.38083 0.38942 0.39060 0.39305 0.40149 0.40332 0.40619 0.41008 0.42212 0.43198 0.44383 0.45212 0.45978 0.46576 0.46787 0.47059 0.48547 0.48578 0.51397 0.51854 0.53750 0.54419 0.57631 0.59342 0.59809 0.59944 0.61615 0.62652 0.62991 0.63304 0.66047 0.66182 0.66347 0.67744 0.71275 0.71341 0.72727 0.74754 0.75183 0.78114 0.78755 0.79979 0.80074 0.82897 0.83177 0.85288 0.87195 0.87687 0.89216 0.89645 0.92963 0.93464 0.94131 0.94575 0.95369 0.97147 0.99864 1.00326 1.05274 1.05335 1.05351 1.06365 1.08425 1.08908 1.10239 1.10274 1.13628 1.14297 1.15211 1.15486 1.21239 1.21823 1.25608 1.26306 1.33453 1.35496 1.43593 1.44762 1.49903 1.62214 1.63718 1.65665 1.68058 1.75285 22.25487 22.28361 22.32767 22.48498 22.48922 22.52237 22.52734 22.57781 22.57890 22.60931 22.60957 22.64179 22.64416 22.68224 22.68865 22.75353 22.76120 41.45612 41.48071 41.51260 41.53110 41.53210</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.260978 -0.260986 -0.220953 -0.220970 -0.256168 0.341133 0.341075 0.339672 0.339662 -0.435069 -0.435074 -0.373980 -0.373957 -0.386591 -0.386595 -0.193216 -0.193216 0.125205 0.125222 -0.788608 -0.788595 0.248135 0.311174 0.311198 0.284459 0.284464 0.270861 0.270848 0.241624 0.241624 0.243216 0.243076 0.263012 0.243183 0.243102 0.263011</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O O C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.260978 -0.260986 -0.220953 -0.220970 -0.256168 0.341133 0.341075 0.339672 0.339662 -0.123895 -0.123876 -0.089522 -0.089493 -0.115730 -0.115747 0.048408 0.048408 0.125205 0.125222 -0.039304 -0.039299 0.248135</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.90571435e-04 -1.05536395e+00 3.75031673e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.09614191e+02 2.00804899e-03 2.34957474e+02 -1.94670402e-01 -5.14456975e-03 8.63905906e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0009 -0.0005 -0.0004 2.4014 3.9311 10.8076 13.3668 27.9968 41.0495</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">13.3667 27.9863 41.0495 41.2831 49.7376 62.2695 90.2154 107.7781 149.2363 152.5621 169.2964 169.4922 172.0427 214.3191 241.4047 254.5833 255.0393 340.7599 349.6032 360.3458 361.1847 423.1750 423.9430 442.4232 476.4221 491.9470 494.8244 506.4752 580.1099 580.9007 623.9758 625.6488 628.1013 663.4415 665.0665 696.0640 697.2014 716.0807 718.5669 818.0004 819.0621 846.2830 852.1378 921.5827 924.4410 941.6876 942.0585 947.4900 949.1153 982.5461 986.7251 991.1496 1003.1095 1003.1697 1028.1576 1028.2762 1077.8425 1079.2247 1092.4817 1092.6604 1140.4211 1151.3616 1168.1275 1171.1588 1185.6271 1266.9628 1275.4839 1301.0161 1301.4217 1372.4422 1373.6544 1391.0663 1391.3076 1420.8552 1423.6435 1448.8405 1449.8337 1463.3934 1463.5272 1472.1936 1472.8471 1580.4393 1580.8557 1594.6983 1596.2621 1616.3330 1616.5955 1628.4658 2987.5609 2987.5955 3071.1707 3071.1928 3127.6897 3127.7570 3148.0788 3148.1165 3166.8668 3166.8798 3179.2316 3179.2789 3207.7068 3208.0624</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">4.2276 6.4496 10.4055 6.3963 5.3778 5.1401 5.6652 5.3074 4.2751 4.6752 1.0545 1.0584 5.5490 6.7274 4.9011 5.4101 5.6829 7.9109 6.7621 5.1458 4.0617 3.1945 3.2218 5.3646 4.4386 3.6813 3.6401 6.1674 4.5218 4.7360 3.1393 3.1554 7.6139 7.5560 12.1578 2.1685 2.1793 8.3345 7.0324 1.4447 1.4464 9.1704 6.4929 1.3821 1.3761 1.3648 1.3670 2.2913 2.0725 5.5644 6.1641 5.2160 1.3609 1.3607 1.8309 1.8306 1.8771 1.7888 1.5761 1.5572 2.9829 7.8196 1.2100 1.1005 2.4102 3.8614 4.7161 1.3336 1.3347 1.2478 1.2526 10.3126 10.2689 2.9830 3.0736 1.1055 1.1021 1.0489 1.0488 2.4695 2.4156 6.7917 6.7639 6.3090 6.1278 8.0217 7.9075 11.0405 1.0377 1.0377 1.0966 1.0966 1.0994 1.0994 1.0875 1.0875 1.0929 1.0929 1.0988 1.0988 1.0918 1.0917</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0004 0.0030 0.0103 0.0064 0.0078 0.0117 0.0272 0.0363 0.0561 0.0641 0.0178 0.0179 0.0968 0.1821 0.1683 0.2066 0.2178 0.5412 0.4870 0.3937 0.3122 0.3371 0.3412 0.6187 0.5936 0.5249 0.5251 0.9321 0.8966 0.9416 0.7201 0.7277 1.7698 1.9595 3.1684 0.6190 0.6242 2.5180 2.1394 0.5695 0.5717 3.8696 2.7779 0.6916 0.6929 0.7131 0.7148 1.2120 1.1000 3.1650 3.5360 3.0190 0.8068 0.8068 1.1403 1.1404 1.2849 1.2276 1.1083 1.0954 2.2857 6.1074 0.9728 0.8893 1.9962 3.6520 4.5205 1.3300 1.3319 1.3848 1.3925 11.7574 11.7117 3.5481 3.6703 1.3672 1.3649 1.3234 1.3236 3.1534 3.0874 9.9951 9.9594 9.4529 9.1994 12.3474 12.1757 17.2503 5.4570 5.4571 6.0942 6.0943 6.3365 6.3367 6.3500 6.3502 6.4581 6.4581 6.5435 6.5436 6.6186 6.6196</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.0001 0.8881 2.6097 0.3864 0.0000 12.0853 0.0000 0.5671 0.0711 0.0008 0.4614 0.6592 6.7791 4.2088 0.0040 1.6668 0.0111 9.2297 4.2868 14.0315 0.0457 0.0002 1.1600 4.8040 0.0522 0.0001 6.0067 5.1071 35.2464 3.7087 0.0003 0.0023 0.9654 0.4198 15.4391 0.0004 60.4398 3.0049 5.3048 0.0000 105.8359 11.0337 59.8305 0.0016 51.4028 0.0001 0.0688 36.9535 0.0767 1.6410 19.0504 1.3244 0.0153 4.6803 0.0000 0.9941 3.8189 7.4469 9.7139 12.5523 316.4738 2172.9823 23.2600 0.2516 37.6381 59.6423 362.3699 4.5578 7.1871 32.5560 66.4557 55.2148 3.8576 103.2230 10.0314 55.9885 21.8799 0.0084 42.1332 1.9722 45.8888 291.4111 23.2459 15.8412 7.1695 18.5696 65.1019 149.3686 5.3721 0.2526 3.7228 16.6738 7.4260 24.2114 10.4768 5.0956 2.6113 3.1864 1.5632 12.5821 9.5146 1.5396</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
